(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone|(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one|(1S)-2-[(2S,5R)-2-(...

General Information

Structure

Molecular Formula

C₁₄H₂₃N₃O

Molecular Mass

249.35192

Exact Mass

249.18411237

Charge

InChI

InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1

InChIKey

XYVMJMYCUZCIPB-AVGNSLFASA-N

Canonic Smiles

NC[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)N)C#C

Isomeric Smiles

[C@@H]1(CC[C@@H](CN)N1C(=O)[C@H](C1CCCC1)N)C#C

Calculated Properties

JChem

LogD (pH = 7.4)

-2.55

LogD (pH = 5.5)

-5.32

Log P

0.33

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.26

Polar Surface Area

72.35

Polarizability

28.27

Molar Refractivity

70.92

LOG S

-3.23

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone

IUPAC name

(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one

Synonyms

(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

Names and Identifiers

Registration numbers

PubChem SID

9944382716096843926744304

PubChem CID

DrugBank ID

PDBeChem Database

CHEBI ID